MolCalcThe Molecule Calculator

Molecule
Thermodynamics
Molecular Orbitals
Vibrational Frequencies
Polarity and Solvation

Molecule Viewer

Molecular Orbitals

1 -541.28 eV View
2 -537.52 eV View
3 -287.62 eV View
4 -27.24 eV View
5 -23.74 eV View
6 -9.55 eV View
7 -6.22 eV View
8 -3.91 eV View
9 -3.81 eV View
10 -0.83 eV View
11 0.62 eV View
12 3.89 eV View
13 20.18 eV View
14 26.07 eV View
15 30.20 eV View
16 38.20 eV View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-312.26	kJ mol^-1
Polar Solvation Energy	-316.05	kJ mol^-1
Nonpolar Solvation Energy	3.80	kJ mol^-1

Surface Area	69.40	Å²
Charge of Molecule	-1
Dipole	2.90	Debye